MassBank Record: MSBNK-RIKEN_NPDepo-NGA04513
ACCESSION: MSBNK-RIKEN_NPDepo-NGA04513
RECORD_TITLE: Pseudojervine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Steroidal alkaloids, Veratrum alkaloids
CH$NAME: Pseudojervine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C33H49NO8
CH$EXACT_MASS: 587.7604
CH$SMILES: CC1=C2C(=O)[C@H]3C(CC=C4CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC43C)[C@@H]2CC[C@]12O[C@@H]1CC(C)CN[C@H]1[C@H]2C
CH$IUPAC: InChI=1S/C33H49NO8/c1-15-11-22-26(34-13-15)17(3)33(42-22)10-8-20-21-6-5-18-12-19(40-31-30(39)29(38)27(36)23(14-35)41-31)7-9-32(18,4)25(21)28(37)24(20)16(33)2/h5,15,17,19-23,25-27,29-31,34-36,38-39H,6-14H2,1-4H3/t15?,17-,19?,20+,21?,22-,23-,25-,26+,27-,29+,30-,31-,32?,33+/m1/s1
CH$LINK: CAS
36069-05-3
CH$LINK: CHEMSPIDER
16735984
CH$LINK: INCHIKEY
HYDDDNUKNMMWBD-YKFLPMENSA-N
CH$LINK: PUBCHEM
CID:44661863
AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-
PK$SPLASH: splash10-052r-4878988700-39cb6d020967ab3f6126
PK$NUM_PEAK: 5065
PK$PEAK: m/z int. rel.int.
50.5 9.6 9
50.6 10.77 10
50.7 11.83 11
50.8 11.83 11
50.9 10.11 10
51.2 9.0 8
51.3 10.88 10
51.4 11.99 11
51.5 12.23 12
51.6 11.41 11
51.7 9.4 9
51.9 7.41 7
52.0 10.37 10
52.1 14.42 14
52.2 16.7 16
52.3 16.1 16
52.4 14.18 14
53.4 8.36 8
53.5 11.5 11
53.6 15.62 15
53.7 17.23 17
53.8 15.77 15
53.9 13.71 13
54.0 12.94 12
54.1 12.59 12
54.2 11.59 11
54.3 10.6 10
54.4 10.02 10
54.6 8.56 8
54.7 9.38 9
54.8 11.86 11
54.9 13.71 13
55.0 12.98 12
55.1 10.17 10
55.4 8.43 8
55.5 10.37 10
55.6 12.52 12
55.7 14.53 14
55.8 15.28 15
55.9 13.67 13
56.0 10.88 10
56.5 9.67 9
56.6 10.55 10
56.7 11.88 11
56.8 12.56 12
56.9 11.83 11
57.2 10.22 10
57.3 11.46 11
57.4 12.12 12
57.5 12.65 12
57.6 13.85 13
57.7 15.31 15
57.8 15.33 15
57.9 13.05 13
58.0 9.4 9
58.1 6.37 6
58.3 5.75 5
58.4 7.74 7
58.5 10.42 10
58.6 12.85 12
58.7 14.69 14
58.8 15.62 15
58.9 14.78 14
59.0 11.88 11
59.1 8.71 8
60.1 7.14 7
60.2 8.78 8
60.3 10.29 10
60.4 10.26 10
60.5 9.05 9
60.6 7.92 7
61.4 5.68 5
61.5 10.31 10
61.6 14.47 14
61.7 15.64 15
61.8 14.47 14
61.9 12.59 12
62.6 8.47 8
62.7 10.4 10
62.8 13.27 13
62.9 15.39 15
63.0 16.17 16
63.1 15.26 15
63.2 12.83 12
63.4 10.22 10
63.5 12.32 12
63.6 14.58 14
63.7 14.91 14
63.8 13.58 13
63.9 12.3 12
64.3 11.08 11
64.4 12.1 12
64.5 12.9 12
64.6 12.21 12
64.7 10.46 10
64.8 9.05 9
64.9 8.49 8
65.0 8.34 8
65.1 7.98 7
65.4 6.79 6
65.5 7.87 7
65.6 9.95 9
65.7 12.23 12
65.8 13.18 13
65.9 11.83 11
66.0 8.91 8
66.2 6.7 6
66.3 9.16 9
66.4 12.17 12
66.5 14.0 13
66.6 13.91 13
66.7 12.48 12
68.2 8.83 8
68.3 10.37 10
68.4 11.37 11
68.5 11.59 11
68.6 11.28 11
68.9 9.33 9
69.0 10.84 10
69.1 13.38 13
69.2 15.66 15
69.3 16.26 16
69.4 14.53 14
69.5 11.5 11
69.7 10.09 10
69.8 12.21 12
69.9 13.98 13
70.0 14.42 14
70.1 13.76 13
70.2 12.56 12
70.3 11.48 11
70.4 10.88 10
70.5 10.46 10
71.7 6.99 6
71.8 8.58 8
71.9 11.81 11
72.0 14.31 14
72.1 14.07 14
72.2 11.37 11
72.3 8.6 8
72.5 8.29 8
72.6 9.6 9
72.7 10.68 10
72.8 11.08 11
72.9 10.26 10
73.0 8.07 8
73.2 4.31 4
73.3 6.39 6
73.4 11.06 11
73.5 14.78 14
73.6 14.16 14
73.7 10.17 10
73.9 8.69 8
74.0 12.54 12
74.1 15.17 15
74.2 14.53 14
74.3 11.88 11
76.0 5.04 5
76.1 7.92 7
76.2 11.79 11
76.3 13.47 13
76.4 11.44 11
76.7 7.23 7
76.8 10.15 10
76.9 11.46 11
77.0 10.26 10
77.2 8.56 8
77.3 10.2 10
77.4 11.37 11
77.5 10.44 10
77.6 8.32 8
77.9 8.03 8
78.0 8.32 8
78.1 8.76 8
78.2 10.13 10
78.3 11.59 11
78.4 11.26 11
78.5 8.71 8
78.8 6.41 6
78.9 7.59 7
79.0 7.96 7
79.1 8.27 8
79.2 9.47 9
79.3 11.15 11
79.4 12.17 12
79.5 12.1 12
79.6 11.61 11
79.7 11.1 11
79.8 10.42 10
80.2 9.47 9
80.3 10.31 10
80.4 11.7 11
80.5 12.45 12
80.6 10.93 10
80.9 6.72 6
81.0 9.82 9
81.1 12.54 12
81.2 13.23 13
81.3 11.44 11
81.4 8.56 8
81.6 7.7 7
81.7 9.27 9
81.8 9.4 9
81.9 8.49 8
82.0 8.45 8
82.1 9.25 9
82.2 9.53 9
82.3 9.09 9
82.4 8.87 8
82.5 9.36 9
82.6 10.64 10
82.7 12.76 12
82.8 14.91 14
82.9 15.06 15
83.0 12.17 12
83.1 8.29 8
83.3 7.56 7
83.4 9.33 9
83.5 9.82 9
83.6 9.49 9
83.7 9.49 9
83.8 9.87 9
83.9 9.91 9
84.0 9.36 9
84.1 9.18 9
84.2 10.24 10
84.3 12.19 12
84.4 13.87 13
84.5 14.33 14
84.6 13.74 13
84.7 12.63 12
84.8 11.21 11
85.1 8.78 8
85.2 10.68 10
85.3 12.9 12
85.4 14.33 14
85.5 15.11 15
85.6 15.68 15
85.7 15.64 15
85.8 14.16 14
85.9 11.26 11
86.2 8.27 8
86.3 11.02 11
86.4 13.4 13
86.5 13.69 13
86.6 11.83 11
88.0 7.14 7
88.1 8.89 8
88.2 17.94 17
88.3 29.2 29
88.4 31.96 31
88.5 24.66 24
89.3 7.45 7
89.4 8.36 8
89.5 9.56 9
89.6 10.79 10
89.7 10.9 10
89.8 9.53 9
89.9 8.07 8
90.1 7.41 7
90.2 8.03 8
90.3 9.64 9
90.4 11.46 11
90.5 11.66 11
90.6 9.78 9
90.8 7.98 7
90.9 10.22 10
91.0 12.9 12
91.1 14.47 14
91.2 14.22 14
91.3 12.36 12
91.4 9.69 9
92.1 6.3 6
92.2 8.32 8
92.3 11.15 11
92.4 13.07 13
92.5 12.76 12
92.8 10.04 10
92.9 12.96 12
93.0 15.66 15
93.1 16.59 16
93.2 15.57 15
93.3 13.18 13
93.6 10.35 10
93.7 12.81 12
93.8 15.02 15
93.9 15.73 15
94.0 14.73 14
94.1 12.92 12
94.4 10.88 10
94.5 11.88 11
94.6 13.47 13
94.7 14.27 14
94.8 13.82 13
94.9 13.21 13
95.0 13.25 13
95.1 12.63 12
95.2 10.15 10
95.5 7.63 7
95.6 10.97 10
95.7 13.87 13
95.8 14.05 14
95.9 10.62 10
96.2 5.15 5
96.3 10.26 10
96.4 14.58 14
96.5 15.93 15
96.6 15.33 15
96.7 15.13 15
96.8 16.1 16
96.9 16.77 16
97.0 15.79 15
97.1 13.89 13
97.2 11.86 11
97.3 9.2 9
97.6 6.08 6
97.7 10.17 10
97.8 13.07 13
97.9 12.48 12
98.0 9.44 9
98.2 7.79 7
98.3 9.67 9
98.4 10.51 10
98.5 10.09 10
98.6 10.15 10
98.7 11.63 11
98.8 13.38 13
98.9 14.0 13
99.0 13.07 13
99.1 10.73 10
99.2 7.45 7
99.4 4.03 4
99.5 6.28 6
99.6 10.17 10
99.7 13.49 13
99.8 14.2 14
99.9 12.3 12
100.0 9.84 9
100.4 8.89 8
100.5 9.42 9
100.6 11.06 11
100.7 13.18 13
100.8 14.71 14
100.9 15.2 15
101.0 14.73 14
101.1 13.69 13
101.2 11.77 11
101.3 8.34 8
101.5 2.63 2
101.6 5.37 5
101.7 10.37 10
101.8 13.43 13
101.9 12.59 12
102.0 9.4 9
102.1 6.15 6
102.3 4.4 4
102.4 5.68 5
102.5 8.01 8
102.6 11.35 11
102.7 14.44 14
102.8 14.95 14
102.9 12.65 12
103.0 9.93 9
103.8 4.67 4
103.9 7.76 7
104.0 11.68 11
104.1 13.29 13
104.2 11.99 11
104.4 8.87 8
104.5 10.35 10
104.6 13.49 13
104.7 16.01 15
104.8 15.77 15
104.9 13.18 13
105.0 10.53 10
105.3 10.31 10
105.4 11.61 11
105.5 12.83 12
105.6 13.12 13
105.7 11.86 11
105.8 9.47 9
106.0 7.43 7
106.1 9.27 9
106.2 11.5 11
106.3 12.98 12
106.4 13.25 13
106.5 11.99 11
106.6 9.6 9
106.8 8.45 8
106.9 10.79 10
107.0 13.25 13
107.1 14.95 14
107.2 15.68 15
107.3 15.0 14
107.4 12.81 12
107.5 9.91 9
107.6 7.32 7
107.8 5.53 5
107.9 7.39 7
108.0 11.08 11
108.1 15.24 15
108.2 17.56 17
108.3 16.59 16
108.4 13.54 13
108.5 11.19 11
108.6 10.71 10
108.7 10.26 10
109.0 7.39 7
109.1 10.22 10
109.2 12.41 12
109.3 12.17 12
109.4 10.64 10
109.5 9.64 9
109.6 9.49 9
109.9 7.37 7
110.0 9.07 9
110.1 13.34 13
110.2 17.14 17
110.3 17.52 17
110.4 15.04 15
110.5 12.48 12
111.5 8.67 8
111.6 10.29 10
111.7 12.54 12
111.8 13.71 13
111.9 12.72 12
112.0 10.42 10
113.1 8.83 8
113.2 9.38 9
113.3 9.71 9
113.4 10.06 10
113.5 10.64 10
113.6 11.32 11
113.7 11.75 11
113.8 11.94 11
113.9 11.81 11
114.0 10.82 10
114.1 8.43 8
114.4 5.86 5
114.5 7.19 7
114.6 7.92 7
114.7 9.0 8
114.8 11.37 11
114.9 13.87 13
115.0 14.49 14
115.8 12.08 12
115.9 13.78 13
116.0 15.0 14
116.1 15.48 15
116.2 15.02 15
116.3 13.23 13
116.4 10.57 10
117.2 9.98 9
117.3 11.37 11
117.4 12.96 12
117.5 12.9 12
117.6 10.71 10
117.9 7.74 7
118.0 10.04 10
118.1 12.5 12
118.2 14.42 14
118.3 15.51 15
118.4 15.31 15
118.5 13.58 13
118.6 10.57 10
118.9 6.1 6
119.0 9.64 9
119.1 13.16 13
119.2 14.18 14
119.3 12.59 12
119.4 10.22 10
119.5 8.29 8
119.6 6.64 6
119.9 4.82 4
120.0 6.64 6
120.1 9.29 9
120.2 12.08 12
120.3 13.98 13
120.4 14.53 14
120.5 14.31 14
120.6 13.93 13
120.7 12.92 12
120.8 10.75 10
121.1 7.65 7
121.2 10.26 10
121.3 12.65 12
121.4 13.58 13
121.5 13.12 13
121.6 12.32 12
121.7 11.88 11
121.8 11.35 11
121.9 10.24 10
122.0 9.09 9
122.1 8.45 8
122.2 7.61 7
122.4 5.68 5
122.5 7.26 7
122.6 9.47 9
122.7 10.0 9
122.8 8.98 8
122.9 7.98 7
123.2 7.32 7
123.3 8.49 8
123.4 11.44 11
123.5 14.44 14
123.6 14.95 14
123.7 12.01 11
124.5 7.28 7
124.6 8.78 8
124.7 11.88 11
124.8 13.8 13
124.9 12.43 12
125.0 8.67 8
125.5 9.18 9
125.6 9.4 9
125.7 11.37 11
125.8 14.38 14
125.9 15.44 15
126.0 13.14 13
126.1 9.87 9
127.2 8.49 8
127.3 10.86 10
127.4 12.87 12
127.5 12.12 12
128.5 7.19 7
128.6 8.78 8
128.7 11.21 11
128.8 13.36 13
128.9 14.07 14
129.0 12.94 12
129.1 10.6 10
129.3 7.39 7
129.4 9.27 9
129.5 12.7 12
129.6 15.02 15
129.7 14.31 14
129.8 10.64 10
129.9 5.55 5
130.1 0.0 0
130.2 2.74 2
130.3 7.76 7
130.4 11.68 11
130.5 12.03 12
130.6 9.07 9
130.9 5.11 5
131.0 7.7 7
131.1 8.98 8
131.2 9.02 9
131.3 9.62 9
131.4 11.44 11
131.5 13.4 13
131.6 14.16 14
131.7 13.12 13
131.8 10.75 10
132.0 9.31 9
132.1 11.26 11
132.2 12.19 12
132.5 10.2 10
132.6 11.99 11
132.7 12.72 12
132.8 11.39 11
132.9 8.91 8
133.0 6.44 6
133.2 4.71 4
133.3 6.88 6
133.4 10.24 10
133.5 12.85 12
133.6 13.16 13
133.7 11.35 11
134.0 9.11 9
134.1 10.79 10
134.2 11.92 11
134.3 12.25 12
134.4 12.52 12
134.5 13.07 13
134.6 13.29 13
134.7 12.81 12
134.8 12.14 12
134.9 11.52 11
135.0 10.15 10
135.8 5.99 5
135.9 8.38 8
136.0 11.5 11
136.1 13.85 13
136.2 13.8 13
136.3 11.35 11
136.6 8.29 8
136.7 10.11 10
136.8 10.68 10
136.9 10.02 10
137.0 9.56 9
137.1 9.69 9
138.2 5.75 5
138.3 8.49 8
138.4 9.98 9
138.5 9.6 9
138.6 8.83 8
138.9 8.1 8
139.0 9.38 9
139.1 11.46 11
139.2 12.92 12
139.3 12.48 12
139.4 10.06 10
139.6 8.03 8
139.7 10.66 10
139.8 13.12 13
139.9 13.27 13
140.0 11.46 11
140.1 9.36 9
140.4 8.78 8
140.5 10.29 10
140.6 11.75 11
140.7 13.14 13
140.8 14.4 14
140.9 14.49 14
141.2 10.77 10
141.3 14.16 14
141.4 16.43 16
141.5 14.6 14
141.6 10.44 10
143.6 8.91 8
143.7 9.42 9
143.8 10.29 10
143.9 11.19 11
144.0 10.9 10
144.1 8.96 8
144.4 8.12 8
144.5 9.69 9
144.6 10.64 10
144.7 11.08 11
144.8 11.55 11
144.9 12.03 12
145.0 12.45 12
145.1 12.96 12
145.2 13.82 13
145.3 14.6 14
145.4 14.47 14
145.5 13.56 13
145.6 12.39 12
145.7 10.62 10
145.8 7.65 7
146.0 4.64 4
146.1 7.32 7
146.2 10.6 10
146.3 12.41 12
146.4 12.76 12
146.5 12.48 12
146.6 11.92 11
146.7 11.13 11
146.8 10.15 10
146.9 9.44 9
147.0 9.22 9
147.1 9.05 9
147.4 6.86 6
147.5 9.47 9
147.6 12.5 12
147.7 13.23 13
147.8 11.52 11
148.8 5.46 5
148.9 6.68 6
149.0 10.06 10
149.1 13.29 13
149.2 13.82 13
149.3 12.19 12
149.4 10.4 10
149.5 9.2 9
149.8 6.48 6
149.9 9.0 8
150.0 12.14 12
150.1 13.14 13
150.2 11.21 11
150.4 7.79 7
150.5 10.4 10
150.6 13.8 13
150.7 14.73 14
150.8 12.5 12
150.9 9.31 9
151.1 8.71 8
151.2 10.9 10
151.3 12.63 12
151.4 13.25 13
151.5 12.94 12
152.2 11.48 11
152.3 12.78 12
152.4 14.6 14
152.5 13.87 13
152.6 9.93 9
152.7 5.82 5
152.9 4.4 4
153.0 5.68 5
153.1 7.65 7
153.2 10.4 10
153.3 12.5 12
153.4 12.28 12
153.5 9.73 9
153.6 6.28 6
153.7 3.36 3
153.9 2.12 2
154.0 3.78 3
154.1 6.61 6
154.2 10.75 10
154.3 15.09 15
154.4 17.34 17
154.5 16.7 16
154.6 14.73 14
154.7 12.85 12
155.6 5.22 5
155.7 8.96 8
155.8 11.46 11
155.9 11.48 11
156.0 10.79 10
156.1 12.05 12
156.2 15.62 15
156.3 19.0 18
156.4 19.58 19
156.5 17.34 17
156.6 14.58 14
156.7 12.5 12
156.8 10.31 10
157.0 7.61 7
157.1 9.75 9
157.2 11.92 11
157.3 11.94 11
157.4 10.17 10
157.5 7.85 7
157.8 4.64 4
157.9 8.1 8
158.0 11.48 11
158.1 12.23 12
158.2 10.11 10
159.5 5.15 5
159.6 6.99 6
159.7 10.2 10
159.8 12.17 12
159.9 10.75 10
160.0 6.99 6
160.2 5.24 5
160.3 8.91 8
160.4 12.36 12
160.5 13.36 13
160.6 11.5 11
160.7 7.9 7
160.9 4.34 4
161.0 7.54 7
161.1 12.01 11
161.2 14.05 14
161.3 12.08 12
162.0 10.22 10
162.1 13.45 13
162.2 17.72 17
162.3 20.26 20
162.4 20.33 20
162.5 18.43 18
162.6 14.95 14
162.7 11.37 11
164.5 9.89 9
164.6 10.99 10
164.7 12.17 12
164.8 13.07 13
164.9 14.22 14
165.0 15.33 15
165.1 15.09 15
165.2 13.21 13
165.3 10.75 10
165.4 8.56 8
165.5 6.5 6
165.7 4.05 4
165.8 6.06 6
165.9 10.09 10
166.0 13.65 13
166.1 14.2 14
166.2 11.77 11
166.4 9.84 9
166.5 13.03 13
166.6 15.9 15
166.7 16.12 16
166.8 14.02 14
166.9 11.46 11
167.2 10.31 10
167.3 10.75 10
167.4 12.1 12
167.5 15.17 15
167.6 18.6 18
167.7 19.29 19
167.8 16.01 15
167.9 11.04 11
168.2 9.0 8
168.3 10.44 10
168.4 11.37 11
168.5 12.78 12
168.6 14.8 14
168.7 15.04 15
168.8 11.32 11
168.9 5.49 5
169.1 3.69 3
169.2 7.21 7
169.3 8.56 8
169.4 7.32 7
169.5 6.92 6
169.6 10.04 10
169.7 15.48 15
169.8 19.0 18
169.9 17.85 17
170.0 13.12 13
170.3 9.05 9
170.4 12.59 12
170.5 15.26 15
170.6 15.44 15
170.7 12.9 12
170.8 9.02 9
171.0 5.44 5
171.1 8.07 8
171.2 12.14 12
171.3 15.15 15
171.4 15.82 15
171.5 14.53 14
171.6 12.78 12
171.9 10.97 10
172.0 11.52 11
172.1 13.47 13
172.2 16.28 16
172.3 17.96 17
172.4 16.97 16
172.5 14.2 14
175.2 5.93 5
175.3 9.71 9
175.4 15.64 15
175.5 19.22 19
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//
